4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one

C14H22N2O2 — CID 62898139

IUPAC4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CC2CC3CCC2C3)CCCN1
InChIInChI=1S/C14H22N2O2/c17-13-9-16(5-1-4-15-13)14(18)8-12-7-10-2-3-11(12)6-10/h10-12H,1-9H2,(H,15,17)
InChIKeyZVCGKPCRURCXPP-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.16
Rot. Bonds2

About 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one

4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one (PubChem CID 62898139) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one
PubChem CID62898139
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CC2CC3CCC2C3)CCCN1
InChIInChI=1S/C14H22N2O2/c17-13-9-16(5-1-4-15-13)14(18)8-12-7-10-2-3-11(12)6-10/h10-12H,1-9H2,(H,15,17)
InChIKeyZVCGKPCRURCXPP-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one (CID 62898139) is 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one is O=C1CN(C(=O)CC2CC3CCC2C3)CCCN1.
What is the InChIKey of 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one?
The InChIKey is ZVCGKPCRURCXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-13-9-16(5-1-4-15-13)14(18)8-12-7-10-2-3-11(12)6-10/h10-12H,1-9H2,(H,15,17).
What are the key properties of 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one?
4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).